6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S)-5,6-dichlorocyclohexa-1,3-dien-1-yl]-2-methyl-5-propan-2-ylpyrimidin-4-one

C23H32Cl2N4O2 — CID 155184172

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S)-5,6-dichlorocyclohexa-1,3-dien-1-yl]-2-methyl-5-propan-2-ylpyrimidin-4-one

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S)-5,6-dichlorocyclohexa-1,3-dien-1-yl]-2-methyl-5-propan-2-ylpyrimidin-4-one (PubChem CID 155184172) has the molecular formula C23H32Cl2N4O2 and a molecular weight of 467.44 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S)-5,6-dichlorocyclohexa-1,3-dien-1-yl]-2-methyl-5-propan-2-ylpyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S)-5,6-dichlorocyclohexa-1,3-dien-1-yl]-2-methyl-5-propan-2-ylpyrimidin-4-one
• PubChem CID: 155184172
• Molecular Formula: C23H32Cl2N4O2
• Molecular Weight: 467.44 g/mol
• Exact Mass: 466.19
• IUPAC Name: 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S)-5,6-dichlorocyclohexa-1,3-dien-1-yl]-2-methyl-5-propan-2-ylpyrimidin-4-one
• SMILES: Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(C(C)C)c(=O)n1C1=CC=C[C@H](Cl)C1Cl
• InChI: InChI=1S/C23H32Cl2N4O2/c1-13(2)18-21(28-10-8-23(9-11-28)12-31-14(3)20(23)26)27-15(4)29(22(18)30)17-7-5-6-16(24)19(17)25/h5-7,13-14,16,19-20H,8-12,26H2,1-4H3/t14-,16-,19?,20+/m0/s1
• InChIKey: PFTYLZGTCKYLBD-RNQHPLHFSA-N
• XLogP: 3.63
• TPSA: 73.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S)-5,6-dichlorocyclohexa-1,3-dien-1-yl]-2-methyl-5-propan-2-ylpyrimidin-4-one?

The IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S)-5,6-dichlorocyclohexa-1,3-dien-1-yl]-2-methyl-5-propan-2-ylpyrimidin-4-one (CID 155184172) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S)-5,6-dichlorocyclohexa-1,3-dien-1-yl]-2-methyl-5-propan-2-ylpyrimidin-4-one.

What is the SMILES notation for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S)-5,6-dichlorocyclohexa-1,3-dien-1-yl]-2-methyl-5-propan-2-ylpyrimidin-4-one?

The canonical SMILES for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S)-5,6-dichlorocyclohexa-1,3-dien-1-yl]-2-methyl-5-propan-2-ylpyrimidin-4-one is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(C(C)C)c(=O)n1C1=CC=C[C@H](Cl)C1Cl.

What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S)-5,6-dichlorocyclohexa-1,3-dien-1-yl]-2-methyl-5-propan-2-ylpyrimidin-4-one?

The InChIKey is PFTYLZGTCKYLBD-RNQHPLHFSA-N. The full InChI is InChI=1S/C23H32Cl2N4O2/c1-13(2)18-21(28-10-8-23(9-11-28)12-31-14(3)20(23)26)27-15(4)29(22(18)30)17-7-5-6-16(24)19(17)25/h5-7,13-14,16,19-20H,8-12,26H2,1-4H3/t14-,16-,19?,20+/m0/s1.

What are the key properties of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S)-5,6-dichlorocyclohexa-1,3-dien-1-yl]-2-methyl-5-propan-2-ylpyrimidin-4-one?

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S)-5,6-dichlorocyclohexa-1,3-dien-1-yl]-2-methyl-5-propan-2-ylpyrimidin-4-one has a molecular weight of 467.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S)-5,6-dichlorocyclohexa-1,3-dien-1-yl]-2-methyl-5-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 155184172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).